MMsINC Database Search


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MMsINC code: MMs00427420

Type: Neutral
Formula: C₁₂H₁₅N₂S+

SMILES:

s1ccc(C)c1C[NH2+]Cc1ncccc1

InChI:

InChI=1/C12H14N2S/c1-10-5-7-15-12(10)9-13-8-11-4-2-3-6-14-11/h2-7,13H,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2798 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -1.73081	SlogP: 2.24792	Reactive groups: 0

Topological Properties
Globularity: 0.10028	Sterimol/B1: 2.43358	Sterimol/B2: 2.86891	Sterimol/B3: 5.22308
Sterimol/B4: 5.26127	Sterimol/L: 13.8728

Surface and Volume Properties
Accessible surface: 459.034	Positive charged surface: 287.334	Negative charged surface: 171.7	Volume: 226.25
Hydrophobic surface: 431.128	Hydrophilic surface: 27.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00427421
ASINEX-ZINC04998076